Ligand profile

CHEMBL4538736

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₂₈H₂₆F₃N₇O₃S
pchembl 10.00 ~0.1 nM
Mol. weight 597.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4538736
UniProt (similar protein)
O94925
pchembl
10.000 (~0.1 nM)
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 597.62 Da
LogP (Crippen) 5.11
H-bond donors 2
H-bond acceptors 9
TPSA 131.88 Ų
Rotatable bonds 10
Aromatic rings 4 / 5
Heavy atoms 42
Fraction sp³ C 0.32
Formula C₂₈H₂₆F₃N₇O₃S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 131.9
  • −1 ≤ LogP ≤ 5 5.11
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 597.6
  • LogP ≤ 5 5.11
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 131.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(C[C@@H]2CC[C@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1
InChI 
InChI=1S/C28H26F3N7O3S/c29-28(30,31)41-22-6-3-4-17(14-22)15-24(39)33-23-10-9-21(35-36-23)13-18-7-8-19(12-18)26-37-38-27(42-26)34-25(40)16-20-5-1-2-11-32-20/h1-6,9-11,14,18-19H,7-8,12-13,15-16H2,(H,33,36,39)(H,34,38,40)/t18-,19+/m1/s1
InChIKey 
RKXFRFVCUKPFPF-MOPGFXCFSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF04960

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05261.

PDB 14

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)